Changeset fdc567 for src/Potentials/PartialNucleiChargeFitter.cpp

Timestamp:

Oct 10, 2016, 12:34:32 PM (9 years ago)

Author:

Frederik Heber <heber@…>

Branches:

Fix_FitPartialCharges

Children:

eb40e3

Parents:

213f9d

Message:

Extracted PartialNucleiChargeFitter::calculateResiduum().

File:

• src/Potentials/PartialNucleiChargeFitter.cpp (modified) (2 diffs)

src/Potentials/PartialNucleiChargeFitter.cpp

@@ -305 +305 @@
 }
 
+VectorContent PartialNucleiChargeFitter::calculateResiduum()
+{
+  // need to reconstruct matrix as it was overwritten by SVD
+  if (PotentialFromCharges == NULL)
+    constructMatrix();
+
+  // calculate residual vector
+  VectorContent residuum = (*PotentialFromCharges) * (*PartialCharges) - SampledPotential;
+
+  return residuum;
+}
+
 double PartialNucleiChargeFitter::operator()()
 {
@@ -327 +339 @@
   LOG(2, "DEBUG: Norm of right-hand side is " << SampledPotential.Norm());
 
-  // need to reconstruct matrix as it was overwritten by SVD
-  constructMatrix();
-
-  // calculate residual vector
-  VectorContent residuum = (*PotentialFromCharges) * (*PartialCharges) - SampledPotential;
+  // calculate residuum (force matrix reconstruction)
+  delete PotentialFromCharges;
+  VectorContent residuum = calculateResiduum();
 
 #ifndef NDEBUG